Molecule

ID:41239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂
Molecular Mass
180.20532
Exact Mass
180.06874827
Charge
0
InChI
InChI=1S/C12H8N2/c13-9-10-6-7-14-12(8-10)11-4-2-1-3-5-11/h1-8H
InChIKey
VXEVXBMHURSJRW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccnc(c1)c1ccccc1
Isomeric Smiles
c1cnc(cc1C#N)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.644743
LogD (pH = 7.4)
2.6447453
Log P
2.6447453
Molar Refractivity
54.3869
Polarizability
22.305584
Polar Surface Area
36.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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